sc::DerivCenters Class Reference

DerivCenters keeps track the centers that derivatives are taken with respect to. More...

#include <dercent.h>

Public Member Functions
	DerivCenters ()
	Construct a new, empty DerivCenters object.
Routines to Modify DerivCenters
void	clear ()
	Clear the list of centers.
void	add_center (int center, const Ref< GaussianBasisSet > &bs, int shell)
	Add a center using a basis set and the shell number. More...
void	add_center (int center, int atom)
	Add a center using the atom number. More...
void	add_omitted (int center, const Ref< GaussianBasisSet > &bs, int shell)
	Add the omitted center using a basis set and the shell number. More...
void	add_omitted (int center, int atom)
	Add the omitted center using the atom number. More...
Routines to Query DerivCenters
int	n () const
	The number of centers for which derivatives have been computed.
int	center (int i) const
int	atom (int i) const
int	has_omitted_center () const
int	omitted_center () const
int	omitted_atom () const

Detailed Description

DerivCenters keeps track the centers that derivatives are taken with respect to.

Member Function Documentation

add_center() [1/2]

void sc::DerivCenters::add_center	(	int	center,
		const Ref< GaussianBasisSet > &	bs,
		int	shell
	)

Add a center using a basis set and the shell number.

Parameters

center	The center number (between 0 and 3 inclusive).
bs	The basis set for this center.
shell	The shell number for this center.

add_center() [2/2]

void sc::DerivCenters::add_center	(	int	center,
		int	atom
	)

Add a center using the atom number.

Parameters

center	The center number (between 0 and 3 inclusive).
atom	The center within a GaussianBasisSet.

add_omitted() [1/2]

void sc::DerivCenters::add_omitted	(	int	center,
		const Ref< GaussianBasisSet > &	bs,
		int	shell
	)

Add the omitted center using a basis set and the shell number.

Parameters

center	The center number (between 0 and 3 inclusive).
bs	The basis set for this center.
shell	The shell number for this center.

add_omitted() [2/2]

void sc::DerivCenters::add_omitted	(	int	center,
		int	atom
	)

Add the omitted center using the atom number.

Parameters

center	The center number (between 0 and 3 inclusive).
atom	The center within a GaussianBasisSet.

atom()

int sc::DerivCenters::atom ( int  i ) const

inline

Parameters

i	The computed center index (between 0 and n() - 1, inclusive).

Returns

The atom number.

Referenced by sc::LocalTBGrad< T >::run().

center()

int sc::DerivCenters::center ( int  i ) const

inline

Parameters

i	The computed center index (between 0 and n() - 1, inclusive).

Returns

The center number (between 0 and 3, inclusive).

has_omitted_center()

int sc::DerivCenters::has_omitted_center ( ) const

inline

Returns

1 if there is an omitted center, otherwise 0.

omitted_atom()

int sc::DerivCenters::omitted_atom ( ) const

inline

Returns

The atom that is omitted from the integral buffer.

Referenced by sc::LocalTBGrad< T >::run().

omitted_center()

int sc::DerivCenters::omitted_center ( ) const

inline

Returns

The center for which integrals where not computed.

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The documentation for this class was generated from the following file:

• dercent.h